1,3-Cyclohexanedione(504-02-9) IR2

Product Name1,3-Cyclohexanedione

CAS 504-02-9

Molecular FormulaC6H8O2

Molecular Weight112.13

InChIInChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

InChIKey HJSLFCCWAKVHIW-UHFFFAOYSA-N

SmilesC1(=O)CCCC(=O)C1

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Mass

MS-NW-1409          
1,3-cyclohexanedione
C6H8O2              (Mass of molecular ion:    112)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       2.4
      15.0       2.9
      26.0       3.3
      27.0      11.4
      28.0       5.3
      29.0       1.2
      37.0       1.3
      38.0       2.5
      39.0      13.5
      40.0       4.6
      41.0      14.3
      42.0     100.0
      43.0      10.1
      55.0      31.3
      56.0       5.6
      69.0       3.9
      70.0      10.4
      83.0       9.1
      84.0      38.8
      85.0       2.0
     112.0      21.0
     113.0       1.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₈ O₂	0.043 g : 0.5 ml CDCl₃
1,3-cyclohexanedione

    Assign.     Shift(ppm)

      A            11.25
      B             5.497
      C          2.77 to 2.26
      D             2.01

     Hz     ppm     Int.

   1007.30  11.248    653
    492.33   5.498   1000
    228.88   2.556     80
    228.44   2.551     85
    228.08   2.547     85
    227.49   2.541     87
    227.05   2.536     88
    226.39   2.528     91
    221.34   2.472    361
    219.29   2.449    250
    215.48   2.406    951
    209.99   2.345    736
    191.75   2.142    116
    191.24   2.136    124
    190.58   2.128    116
    189.26   2.114    148
    188.53   2.106    129
    187.72   2.097    135
    187.21   2.091    140
    186.77   2.086    141
    183.91   2.054    351
    181.20   2.024    164
    180.91   2.020    169
    177.76   1.985    380
    174.90   1.953    126
    174.39   1.948    129
    173.29   1.935    135
    172.05   1.922    214

in CDCl3